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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Solv_Opt/M06_2x/Int2_l Int2_l | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1690.52122713; Eh | ||||
30-Jan-2019 | /Solv_Opt/M06_2x/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1690.51939468; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1490.80703657; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1679.41560825; Eh | ||||
30-Jan-2019 | /Solv_Opt/M06_2x/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.50361890; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -499.656947261; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/Cat Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1179.71369653; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Int_1 Int_1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1502.38481737; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/Epoxyhexane Epoxyhexane | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -311.044430760; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -188.572293711; Eh |
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